Information card for entry 7022117

Structure parameters

• Formula: C38 H48 Cl2 N4 Zr
• Calculated formula: C38 H48 Cl2 N4 Zr
• SMILES: [Zr]123(Cl)(Cl)N([C@H]4CCCC[C@@H]4N1C(=CC(=[N]2c1c(cccc1C)C)C)C)C(C)=CC(C)=[N]3c1c(cccc1C)C.c1ccccc1.[Zr]123(Cl)(Cl)N([C@@H]4CCCC[C@H]4N1C(=CC(=[N]2c1c(cccc1C)C)C)C)C(C)=CC(C)=[N]3c1c(cccc1C)C.c1ccccc1
• Title of publication: Exceptionally high lactide polymerization activity of zirconium complexes with bridged diketiminate ligands.
• Authors of publication: El-Zoghbi, Ibrahim; Whitehorne, Todd J. J.; Schaper, Frank
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 25
• Pages of publication: 9376 - 9387
• a: 9.7217 ± 0.0004 Å
• b: 11.9708 ± 0.0005 Å
• c: 16.5433 ± 0.0007 Å
• α: 100.423 ± 0.002°
• β: 104.614 ± 0.002°
• γ: 96.408 ± 0.002°
• Cell volume: 1807.04 ± 0.13 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0471
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0703
• Weighted residual factors for all reflections included in the refinement: 0.0734
• Goodness-of-fit parameter for all reflections included in the refinement: 0.915
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No